@article{40250, author = {{Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, keywords = {{Computational Mathematics, General Chemistry}}, number = {{6}}, pages = {{413--420}}, publisher = {{Wiley}}, title = {{{Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)}}}, doi = {{10.1002/jcc.26801}}, volume = {{43}}, year = {{2021}}, } @article{19207, author = {{Badalov, Sabuhi V. and Wilhelm, René and Schmidt, Wolf G.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1921--1930}}, title = {{{Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory}}}, doi = {{10.1002/jcc.26363}}, year = {{2020}}, } @article{19189, abstract = {{Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2.}}, author = {{Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1921--1930}}, publisher = {{Willey}}, title = {{{Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory}}}, doi = {{10.1002/jcc.26363}}, year = {{2020}}, } @article{13405, author = {{Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{712--716}}, title = {{{Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}}}, doi = {{10.1002/jcc.25641}}, year = {{2018}}, } @article{13422, author = {{Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1752--1761}}, title = {{{[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}}}, doi = {{10.1002/jcc.24798}}, year = {{2017}}, } @article{13417, author = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{2276--2282}}, title = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}}}, doi = {{10.1002/jcc.24878}}, year = {{2017}}, } @article{13420, author = {{Nozaki, Daijiro and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1685--1692}}, title = {{{Current density analysis of electron transport through molecular wires in open quantum systems}}}, doi = {{10.1002/jcc.24812}}, volume = {{38}}, year = {{2017}}, } @article{23596, author = {{Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1828--1838}}, title = {{{Assessing the accuracy of improved force-matched water models derived fromAb initiomolecular dynamics simulations}}}, doi = {{10.1002/jcc.24398}}, year = {{2016}}, } @article{13477, author = {{Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{23-24}}, pages = {{2181--2192}}, title = {{{Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}}}, doi = {{10.1002/jcc.24439}}, volume = {{37}}, year = {{2016}}, } @article{13487, author = {{Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1005--1018}}, title = {{{Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}}}, doi = {{10.1002/jcc.24289}}, volume = {{37}}, year = {{2016}}, } @article{13498, author = {{Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{21-22}}, pages = {{1672--1685}}, title = {{{The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†}}}, doi = {{10.1002/jcc.23983}}, volume = {{36}}, year = {{2015}}, } @article{13510, author = {{Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{29-30}}, pages = {{2146--2161}}, title = {{{Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)}}}, doi = {{10.1002/jcc.23740}}, volume = {{35}}, year = {{2014}}, } @article{13517, author = {{Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{1-2}}, pages = {{1--17}}, title = {{{Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†}}}, doi = {{10.1002/jcc.23449}}, volume = {{35}}, year = {{2013}}, } @article{13527, author = {{Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1035--1045}}, title = {{{Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory}}}, doi = {{10.1002/jcc.23230}}, volume = {{34}}, year = {{2013}}, } @article{13722, author = {{Preuss, M. and Schmidt, Wolf Gero and Seino, K. and Furthmüller, J. and Bechstedt, F.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{1}}, pages = {{112--122}}, title = {{{Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials}}}, doi = {{10.1002/jcc.10372}}, volume = {{25}}, year = {{2004}}, }